3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 214013
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1OCCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C25H29NO5/c1-14-17(9-10-22(27)26-13-16-6-5-11-29-16)25(28)31-23-15(2)24-20(12-19(14)23)18-7-3-4-8-21(18)30-24/h12,16H,3-11,13H2,1-2H3,(H,26,27)
• InChIKey: OEXGAUVTARHNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(oxolan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164269923
• PubChem CID: 4869312

CALCULATED PROPERTIES

• Acid pKa: 15.126196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7714145
• LogD (pH = 7.4): 3.7714155
• Log P: 3.7714155
• Molar Refractivity: 117.4247 cm^3
• Polarizability: 46.0654 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds